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MMsINC code: MMs01901001

Type: Neutral
Formula: C₁₇H₁₄O₄

SMILES:

OC(=O)/C(=C\c1cc2c(cc1)cccc2)/C(=C\C(O)=O)/C

InChI:

InChI=1/C17H14O4/c1-11(8-16(18)19)15(17(20)21)10-12-6-7-13-4-2-3-5-14(13)9-12/h2-10H,1H3,(H,18,19)(H,20,21)/b11-8+,15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4991 kcal/mol

Physical Properties
Molecular Weight: 282.295 g/mol	logS: -4.57963	SlogP: 3.3387	Reactive groups: 0

Topological Properties
Globularity: 0.167435	Sterimol/B1: 2.40007	Sterimol/B2: 3.24431	Sterimol/B3: 5.5655
Sterimol/B4: 6.33058	Sterimol/L: 13.9794

Surface and Volume Properties
Accessible surface: 490.653	Positive charged surface: 262.929	Negative charged surface: 218.756	Volume: 263.25
Hydrophobic surface: 319.317	Hydrophilic surface: 171.336

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01901002
IBS-ZINC04844124